4812
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
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31
32
33
34
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39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
5
6
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29
29
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31
31
32
32
33
25
28
4
8
12
34
6
35
36
7
9
14
37
7
38
39
40
41
10
42
43
13
44
45
11
46
47
15
48
49
50
51
52
16
53
54
55
56
57
17
18
58
19
59
60
61
62
63
64
65
66
20
21
22
67
68
69
70
23
71
72
24
25
28
29
26
27
30
28
31
73
74
75
32
76
33
77
33
78
79
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
3
4
8
12
34
3
1
5
7
9
14
37
3
1
19
16
21
20
22
67
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
2.8949
2.933
-3.3305
-3.964
-5.7254
-4.5809
-5.1715
-2.1177
-4.6446
-1.0078
0.2002
-4.3557
-3.4684
-6.6436
0.9674
-2.4825
2.0998
1.537
-1.2861
-0.039
-1.609
1.2546
2.0483
2.0426
2.9019
3.7569
3.763
2.9135
1.1848
4.5699
4.5825
5.385
5.3913
-2.9594
-4.7538
-3.2332
-6.3625
-5.3724
-3.8165
-5.9939
-4.4418
-2.4459
-1.7006
-4.248
-5.1133
-1.3969
-0.69
-0.1426
0.892
-5.233
-3.9165
-4.6898
-3.8528
-2.9305
-7.0702
-7.4768
-6.1031
0.2931
-2.993
-2.1618
1.7104
2.6282
2.8235
2.1376
0.7389
2.1767
0.0663
-0.7685
-2.417
-1.9304
1.8274
1.1107
0.4619
0.6067
1.8133
4.5824
4.6044
6.0134
6.0248
2.0585
0.1996
-3.6006
-2.312
0.8415
-1.4195
-0.143
-3.2897
1.539
-2.4615
-2.2286
-4.4835
2.1251
1.8612
-3.4903
2.8385
-3.0993
-4.2705
3.4009
3.0217
4.3436
3.4365
2.2643
1.7825
1.6413
0.5013
0.0136
0.6294
2.3072
-0.095
-1.0722
-1.176
-1.664
-4.1724
-2.5961
-1.7468
0.2752
-1.9529
-1.1422
-0.4487
0.3489
-2.7953
-4.2544
0.8101
2.3279
-1.4724
-2.934
-1.6895
-1.5512
-4.6574
-5.459
-4.0397
2.821
1.3292
2.5543
1.3588
2.4482
-4.1511
3.6643
2.141
-2.5619
-3.987
-2.4564
-5.1189
-4.6743
-3.6357
2.3374
4.9811
5.022
3.7886
4.0145
4.1478
3.0613
1.4918
2.7541
0.2665
-1.4726
-1.6378
-2.5065
2.041
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-1.1847
0.3396
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-0.7095
0.2831
1.1918
-0.3737
0.5441
0.0934
0.4026
-0.3431
0.983
1.3359
1.9371
-0.2021
0.5937
0.9363
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0.2982
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0.8873
0.521
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1.4939
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1.1574
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1.0328
0.4357
0.6304
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1.205
0.5962
1.9104
1.7937
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1.437
0.0265
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0.3296
1.0363
-0.3508
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0.3895
-0.8463
-1.0927
1.5393
1.8476
2.12
2.808
2.3004
1.435
0.1436
-0.8323
-0.8245
1.778
-0.8162
-0.2378
-1.4199
1.0354
-0.5184
-2.2348
-2.9978
-3.3266
2.5187
-2.1272
1.9133
-0.4085
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000012CC00000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
56.4753
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.618
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10439779 11 18340200791435511883
11828532 37 18200588233136807127
12925494 130 18410568497112220451
13165053 371 16316699565265650083
144659 178 18337672017913208180
15001296 14 18335411413548324977
15274700 256 18412259520858731370
15274700 259 17534600657650096101
15297060 5 17988363676639676515
15320291 9 18124594442831236195
15320467 1 18339921503003037883
15351339 4 18265040509165881843
16114785 44 16622332900382721152
17627616 140 18193274083914475075
20028762 73 18271243824735742654
20764821 26 18338248170696161889
23572383 38 18060133297541838421
325973 47 18194963173976435499
338550 245 18335142007387374693
42767 46 18408882915473759507
437795 70 18128840572112233894
4394409 98 18263355903155403509
460360 51 18192721257019278187
463206 1 18411141329294571969
636783 261 14998509991614583242
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
667.39
12.83
6.72
1.86
8.63
2.83
-0.73
2.17
0.23
4.76
0.83
-1.95
-0.63
-1.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1345.918
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
390.8
Conformer
RMSD
7
2009.12.11
1.8
Diverse Conformer
ID List
6
2012.02.08
3
25
4
34
71
43
7
102
28
87
2
48
88
8
64
21
37
93
98
51
77
1
45
90
13
67
31
50
86
76
70
81
78
53
96
58
63
47
9
22
65
29
16
99
94
41
52
68
101
15
74
39
75
5
14
69
60
56
79
73
91
61
32
23
57
95
92
103
82
40
10
100
42
72
66
97
11
18
6
49
35
26
36
33
17
83
62
80
44
20
89
46
54
55
27
30
19
12
85
59
84
38
24
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
23
1 -0.57
16 0.14
19 -0.28
2 -0.57
20 -0.29
21 0.14
22 0.28
23 -0.12
24 -0.12
25 0.47
26 0.09
27 0.09
28 0.47
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
67 0.15
76 0.15
77 0.15
78 0.15
79 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 21 hydrophobe
3 15 17 18 hydrophobe
6 23 24 25 26 27 28 rings
6 26 27 30 31 32 33 rings
33
2
0
2
1
0
1
0
1
5